# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 19:12:29 2022
#   Inital geometry file: a 90 line input string
#   Ligand name: 2-[2,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)chromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(c(O)c1)C2=C(O)C(=O)c3c(O)cc(O)cc3O2
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 MRI  MRI  2-[2,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)chromen-4-one  ligand  32  22  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MRI
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 MRI  OAB  O  OH1   0  -0.623  -0.8050   2.6476   0.1044
 MRI  CAM  C  CR6   0   0.188  -0.0216   1.5607   0.0022
 MRI  CAN  C  CR6   0   0.413   1.4154   1.7435   0.0151
 MRI  OAD  O  O     0  -0.508   1.9011   2.8842   0.0996
 MRI  CAI  C  CR66  0  -0.329   2.1982   0.5455  -0.0563
 MRI  CAO  C  CR6   0   0.407   3.6147   0.5788  -0.0350
 MRI  OAC  O  OH1   0  -0.624   4.2632   1.7359   0.0514
 MRI  CAS  C  CR16  0  -0.501   4.3339  -0.5980  -0.1031
 MRI  CAR  C  CR6   0   0.402   3.6593  -1.8214  -0.1906
 MRI  OAF  O  OH1   0  -0.616   4.3240  -2.9782  -0.2607
 MRI  CAP  C  CR16  0  -0.473   2.2706  -1.8883  -0.2104
 MRI  CAJ  C  CR66  0   0.411   1.5653  -0.6999  -0.1435
 MRI  OAA  O  O     0  -0.449   0.2282  -0.7763  -0.1745
 MRI  CAK  C  CR6   0   0.216  -0.5546   0.3225  -0.0947
 MRI  CAL  C  CR6   0  -0.104  -1.9866   0.0255  -0.1329
 MRI  CAT  C  CR16  0  -0.241  -2.8034   0.5781  -1.1152
 MRI  CAV  C  CR16  0  -0.405  -4.1568   0.3039  -1.1773
 MRI  CAW  C  CR6   0   0.374  -4.7203  -0.5472  -0.2270
 MRI  OAG  O  OH1   0  -0.623  -6.0241  -0.8639  -0.2251
 MRI  CAU  C  CR16  0  -0.471  -3.9279  -1.1045   0.7721
 MRI  CAQ  C  CR6   0   0.373  -2.5704  -0.8186   0.8234
 MRI  OAE  O  OH1   0  -0.615  -1.7747  -1.3103   1.7838
 MRI  H1   H  HOH1  0   0.474  -0.2341   3.4280   0.1537
 MRI  H2   H  HOH1  0   0.480   3.5993   2.4600   0.0931
 MRI  H3   H  HCR6  0   0.288   5.4172  -0.5657  -0.0883
 MRI  H4   H  HOH1  0   0.484   5.2768  -2.8304  -0.2366
 MRI  H5   H  HCR6  0   0.286   1.7563  -2.8374  -0.2806
 MRI  H6   H  HCR6  0   0.267  -2.3636   1.2272  -1.8611
 MRI  H7   H  HCR6  0   0.275  -4.7659   0.7422  -1.9581
 MRI  H8   H  HOH1  0   0.479  -6.4779  -0.4311  -0.9572
 MRI  H9   H  HCR6  0   0.282  -4.3793  -1.7537   1.5146
 MRI  H10  H  HOH1  0   0.482  -2.2811  -1.8497   2.4022

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 MRI  OAC  CAO  single    1.329  0.020  1.329
 MRI  OAD  CAN  double    1.243  0.020  1.243
 MRI  CAO  CAS  aromatic  1.381  0.020  1.381
 MRI  CAO  CAI  aromatic  1.417  0.020  1.417
 MRI  CAN  CAI  single    1.433  0.020  1.433
 MRI  CAN  CAM  single    1.449  0.020  1.449
 MRI  CAS  CAR  aromatic  1.400  0.020  1.400
 MRI  OAB  CAM  single    1.344  0.020  1.344
 MRI  CAI  CAJ  aromatic  1.400  0.020  1.400
 MRI  CAM  CAK  double    1.351  0.020  1.351
 MRI  CAR  OAF  single    1.336  0.020  1.336
 MRI  CAR  CAP  aromatic  1.390  0.020  1.390
 MRI  CAJ  CAP  aromatic  1.384  0.020  1.384
 MRI  CAJ  OAA  single    1.340  0.020  1.340
 MRI  CAK  OAA  single    1.352  0.020  1.352
 MRI  CAK  CAL  single    1.463  0.020  1.463
 MRI  OAE  CAQ  single    1.341  0.020  1.341
 MRI  CAL  CAQ  aromatic  1.403  0.020  1.403
 MRI  CAL  CAT  aromatic  1.392  0.020  1.392
 MRI  CAQ  CAU  aromatic  1.388  0.020  1.388
 MRI  CAT  CAV  aromatic  1.382  0.020  1.382
 MRI  CAU  CAW  aromatic  1.392  0.020  1.392
 MRI  CAV  CAW  aromatic  1.395  0.020  1.395
 MRI  CAW  OAG  single    1.342  0.020  1.342
 MRI  OAB  H1   single    0.850  0.020  0.980
 MRI  OAC  H2   single    0.850  0.020  0.980
 MRI  CAS  H3   single    0.930  0.020  1.080
 MRI  OAF  H4   single    0.850  0.020  0.980
 MRI  CAP  H5   single    0.930  0.020  1.080
 MRI  CAT  H6   single    0.930  0.020  1.080
 MRI  CAV  H7   single    0.930  0.020  1.080
 MRI  OAG  H8   single    0.850  0.020  0.980
 MRI  CAU  H9   single    0.930  0.020  1.080
 MRI  OAE  H10  single    0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 MRI  H1   OAB  CAM  108.18  3.000
 MRI  CAK  CAM  CAN  120.49  3.000
 MRI  CAK  CAM  OAB  121.10  3.000
 MRI  CAN  CAM  OAB  118.40  3.000
 MRI  CAI  CAN  OAD  123.87  3.000
 MRI  CAI  CAN  CAM  115.85  3.000
 MRI  OAD  CAN  CAM  120.27  3.000
 MRI  CAJ  CAI  CAO  118.29  3.000
 MRI  CAJ  CAI  CAN  120.00  3.000
 MRI  CAO  CAI  CAN  121.71  3.000
 MRI  CAS  CAO  OAC  119.41  3.000
 MRI  CAS  CAO  CAI  119.99  3.000
 MRI  OAC  CAO  CAI  120.60  3.000
 MRI  H2   OAC  CAO  108.33  3.000
 MRI  H3   CAS  CAR  120.57  3.000
 MRI  H3   CAS  CAO  119.64  3.000
 MRI  CAR  CAS  CAO  119.80  3.000
 MRI  CAP  CAR  OAF  117.04  3.000
 MRI  CAP  CAR  CAS  121.61  3.000
 MRI  OAF  CAR  CAS  121.35  3.000
 MRI  H4   OAF  CAR  110.95  3.000
 MRI  H5   CAP  CAJ  120.96  3.000
 MRI  H5   CAP  CAR  121.19  3.000
 MRI  CAJ  CAP  CAR  117.85  3.000
 MRI  OAA  CAJ  CAP  117.30  3.000
 MRI  OAA  CAJ  CAI  120.23  3.000
 MRI  CAP  CAJ  CAI  122.46  3.000
 MRI  CAK  OAA  CAJ  122.03  3.000
 MRI  CAL  CAK  OAA  113.60  3.000
 MRI  CAL  CAK  CAM  125.02  3.000
 MRI  OAA  CAK  CAM  121.38  3.000
 MRI  CAQ  CAL  CAT  118.41  3.000
 MRI  CAT  CAL  CAK  120.81  3.000
 MRI  CAQ  CAL  CAK  120.78  3.000
 MRI  H6   CAT  CAV  119.07  3.000
 MRI  H6   CAT  CAL  119.09  3.000
 MRI  CAV  CAT  CAL  121.84  3.000
 MRI  H7   CAV  CAW  120.73  3.000
 MRI  H7   CAV  CAT  120.19  3.000
 MRI  CAW  CAV  CAT  119.08  3.000
 MRI  CAU  CAW  OAG  117.24  3.000
 MRI  OAG  CAW  CAV  122.53  3.000
 MRI  CAU  CAW  CAV  120.23  3.000
 MRI  H8   OAG  CAW  110.52  3.000
 MRI  H9   CAU  CAQ  120.32  3.000
 MRI  H9   CAU  CAW  119.62  3.000
 MRI  CAQ  CAU  CAW  120.06  3.000
 MRI  OAE  CAQ  CAU  122.10  3.000
 MRI  CAU  CAQ  CAL  120.37  3.000
 MRI  OAE  CAQ  CAL  117.52  3.000
 MRI  H10  OAE  CAQ  110.66  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 MRI  CONST_01  CAR  CAS  CAO  CAI     0.00   0.0  0
 MRI  CONST_02  CAR  CAP  CAJ  CAI     0.00   0.0  0
 MRI  CONST_03  CAP  CAR  CAS  CAO     0.00   0.0  0
 MRI  CONST_04  CAP  CAJ  CAI  CAO     0.00   0.0  0
 MRI  CONST_05  CAJ  CAI  CAO  CAS     0.00   0.0  0
 MRI  CONST_06  CAJ  CAP  CAR  CAS     0.00   0.0  0
 MRI  CONST_07  CAW  CAU  CAQ  CAL     0.00   0.0  0
 MRI  CONST_08  CAW  CAV  CAT  CAL     0.00   0.0  0
 MRI  CONST_09  CAU  CAQ  CAL  CAT     0.00   0.0  0
 MRI  CONST_10  CAU  CAW  CAV  CAT     0.00   0.0  0
 MRI  CONST_11  CAQ  CAL  CAT  CAV     0.00   0.0  0
 MRI  CONST_12  CAQ  CAU  CAW  CAV     0.00   0.0  0
 MRI  CONST_13  CAU  CAQ  CAL  CAK   180.00   0.0  0
 MRI  CONST_14  CAV  CAT  CAL  CAK   180.00   0.0  0
 MRI  CONST_15  OAC  CAO  CAI  CAN     0.00   0.0  0
 MRI  CONST_16  OAF  CAR  CAS  CAO   180.00   0.0  0
 MRI  CONST_17  CAR  CAS  CAO  OAC   180.00   0.0  0
 MRI  CONST_18  CAJ  CAI  CAO  OAC   180.00   0.0  0
 MRI  CONST_19  CAJ  CAP  CAR  OAF   180.00   0.0  0
 MRI  CONST_20  OAE  CAQ  CAL  CAK     0.00   0.0  0
 MRI  CONST_21  OAE  CAQ  CAL  CAT   180.00   0.0  0
 MRI  CONST_22  OAG  CAW  CAV  CAT   180.00   0.0  0
 MRI  CONST_23  OAE  CAQ  CAU  CAW   180.00   0.0  0
 MRI  CONST_24  CAQ  CAU  CAW  OAG   180.00   0.0  0
 MRI  CONST_25  H3   CAS  CAO  CAI   180.00   0.0  0
 MRI  CONST_26  H5   CAP  CAJ  CAI   180.00   0.0  0
 MRI  CONST_27  H6   CAT  CAL  CAK     0.00   0.0  0
 MRI  CONST_28  H9   CAU  CAQ  CAL   180.00   0.0  0
 MRI  CONST_29  H7   CAV  CAT  CAL   180.00   0.0  0
 MRI  Var_01    CAO  CAI  CAN  CAM  -179.17  30.0  1
 MRI  Var_02    CAQ  CAL  CAK  CAM  -122.00  30.0  2
 MRI  Var_03    OAA  CAK  CAM  CAN     0.37  30.0  1
 MRI  Var_04    CAK  CAM  CAN  CAI    -1.05  30.0  1

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 MRI  plan-1  CAK  0.020
 MRI  plan-1  CAL  0.020
 MRI  plan-1  CAT  0.020
 MRI  plan-1  CAV  0.020
 MRI  plan-1  CAW  0.020
 MRI  plan-1  OAG  0.020
 MRI  plan-1  CAU  0.020
 MRI  plan-1  CAQ  0.020
 MRI  plan-1  OAE  0.020
 MRI  plan-1  H6   0.020
 MRI  plan-1  H7   0.020
 MRI  plan-1  H9   0.020
 MRI  plan-2  CAN  0.020
 MRI  plan-2  CAI  0.020
 MRI  plan-2  CAO  0.020
 MRI  plan-2  OAC  0.020
 MRI  plan-2  CAS  0.020
 MRI  plan-2  CAR  0.020
 MRI  plan-2  OAF  0.020
 MRI  plan-2  CAP  0.020
 MRI  plan-2  CAJ  0.020
 MRI  plan-2  OAA  0.020
 MRI  plan-2  H3   0.020
 MRI  plan-2  H5   0.020
 MRI  plan-3  CAM  0.020
 MRI  plan-3  CAN  0.020
 MRI  plan-3  OAD  0.020
 MRI  plan-3  CAI  0.020

